2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate

C39H39Cl4N11O7 — CID 158870052

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate (PubChem CID 158870052) has the molecular formula C39H39Cl4N11O7 and a molecular weight of 915.62 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate
• PubChem CID: 158870052
• Molecular Formula: C39H39Cl4N11O7
• Molecular Weight: 915.62 g/mol
• Exact Mass: 913.18
• IUPAC Name: 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate
• SMILES: CC(C)c1cc(Cc2c(Cl)cc(N3NC(C#N)C(=O)NC3=O)cc2Cl)n[nH]c1=O.CCOC(=O)CC(=O)C(C#N)NNc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
• InChI: InChI=1S/C21H23Cl2N5O4.C18H16Cl2N6O3/c1-4-32-20(30)9-19(29)18(10-24)27-25-13-7-16(22)15(17(23)8-13)6-12-5-14(11(2)3)21(31)28-26-12;1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h5,7-8,11,18,25,27H,4,6,9H2,1-3H3,(H,28,31);3,5-6,8,15,25H,4H2,1-2H3,(H,24,27)(H,22,28,29)
• InChIKey: JBSPIZNPWCMPLW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 267.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate?

The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate (CID 158870052) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate.

What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate?

The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate is CC(C)c1cc(Cc2c(Cl)cc(N3NC(C#N)C(=O)NC3=O)cc2Cl)n[nH]c1=O.CCOC(=O)CC(=O)C(C#N)NNc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1.

What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate?

The InChIKey is JBSPIZNPWCMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O4.C18H16Cl2N6O3/c1-4-32-20(30)9-19(29)18(10-24)27-25-13-7-16(22)15(17(23)8-13)6-12-5-14(11(2)3)21(31)28-26-12;1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h5,7-8,11,18,25,27H,4,6,9H2,1-3H3,(H,28,31);3,5-6,8,15,25H,4H2,1-2H3,(H,24,27)(H,22,28,29).

What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate?

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate has a molecular weight of 915.62 g/mol, XLogP of 5.37, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate is sourced from PubChem (CID 158870052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).